If a system has a gap, then the Ef (:FER) is set at the top of the valence band maximum. Since there is for sure a gap in NaCl, whatever is the used potential, then I don't understand your statement about unmodified BJ. The value of :FER in case.scf should be equal to the valence band maximum (grep for :BAN00008: in case.scf). If not there is something wrong in your calculations.
F. Tran On Thu, 14 Jan 2016, delamora wrote:
WIEN2k users, I am trying the mBJ potential and the Unmodified BJ potential, so I took NaCl as an example, so I get for the gap; without BJ: 5eV mBJ: 8.2eV, and Ef is at the bottom of the gap Unmodified BJ: 6eV, Ef is not at the bottom of the gap With these 3 very different values which one is the best; mBJ or Unmodified BJ? I suppose that the Unmodified BJ is still a potential and cannot be used when Ef is not in the gap. Pablo I am using WIEN2k 14.2
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